3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide

C13H18N4OS2 — CID 77095126

IUPAC3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide
SMILESCSCc1nc(CNC(=O)CCc2ccnn2C)cs1
InChIInChI=1S/C13H18N4OS2/c1-17-11(5-6-15-17)3-4-12(18)14-7-10-8-20-13(16-10)9-19-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,18)
InChIKeyFJBAFHNSVHRIMR-UHFFFAOYSA-N
MW310.45 g/mol
LogP1.99
Rot. Bonds7

About 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide

3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide (PubChem CID 77095126) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide
PubChem CID77095126
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC Name3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide
SMILESCSCc1nc(CNC(=O)CCc2ccnn2C)cs1
InChIInChI=1S/C13H18N4OS2/c1-17-11(5-6-15-17)3-4-12(18)14-7-10-8-20-13(16-10)9-19-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,18)
InChIKeyFJBAFHNSVHRIMR-UHFFFAOYSA-N
XLogP1.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide (CID 77095126) is 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide is CSCc1nc(CNC(=O)CCc2ccnn2C)cs1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide?
The InChIKey is FJBAFHNSVHRIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-17-11(5-6-15-17)3-4-12(18)14-7-10-8-20-13(16-10)9-19-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,18).
What are the key properties of 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide?
3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide has a molecular weight of 310.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide is sourced from PubChem (CID 77095126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).